2-(bromomethylsulfonyl)-2-azaspiro[3.4]octane

C8H14BrNO2S — CID 131201659

IUPAC2-(bromomethylsulfonyl)-2-azaspiro[3.4]octane
SMILESO=S(=O)(CBr)N1CC2(CCCC2)C1
InChIInChI=1S/C8H14BrNO2S/c9-7-13(11,12)10-5-8(6-10)3-1-2-4-8/h1-7H2
InChIKeyVKZNVYDFEIYRMJ-UHFFFAOYSA-N
MW268.18 g/mol
LogP1.54
Rot. Bonds2

About 2-(bromomethylsulfonyl)-2-azaspiro[3.4]octane

2-(bromomethylsulfonyl)-2-azaspiro[3.4]octane (PubChem CID 131201659) has the molecular formula C8H14BrNO2S and a molecular weight of 268.18 g/mol. Its IUPAC name is 2-(bromomethylsulfonyl)-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name2-(bromomethylsulfonyl)-2-azaspiro[3.4]octane
PubChem CID131201659
Molecular FormulaC8H14BrNO2S
Molecular Weight268.18 g/mol
Exact Mass266.99
IUPAC Name2-(bromomethylsulfonyl)-2-azaspiro[3.4]octane
SMILESO=S(=O)(CBr)N1CC2(CCCC2)C1
InChIInChI=1S/C8H14BrNO2S/c9-7-13(11,12)10-5-8(6-10)3-1-2-4-8/h1-7H2
InChIKeyVKZNVYDFEIYRMJ-UHFFFAOYSA-N
XLogP1.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.18
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethylsulfonyl)-2-azaspiro[3.4]octane?
The IUPAC name of 2-(bromomethylsulfonyl)-2-azaspiro[3.4]octane (CID 131201659) is 2-(bromomethylsulfonyl)-2-azaspiro[3.4]octane.
What is the SMILES notation for 2-(bromomethylsulfonyl)-2-azaspiro[3.4]octane?
The canonical SMILES for 2-(bromomethylsulfonyl)-2-azaspiro[3.4]octane is O=S(=O)(CBr)N1CC2(CCCC2)C1.
What is the InChIKey of 2-(bromomethylsulfonyl)-2-azaspiro[3.4]octane?
The InChIKey is VKZNVYDFEIYRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO2S/c9-7-13(11,12)10-5-8(6-10)3-1-2-4-8/h1-7H2.
What are the key properties of 2-(bromomethylsulfonyl)-2-azaspiro[3.4]octane?
2-(bromomethylsulfonyl)-2-azaspiro[3.4]octane has a molecular weight of 268.18 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethylsulfonyl)-2-azaspiro[3.4]octane is sourced from PubChem (CID 131201659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).